benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C31H26ClFN4O5S — CID 58806404

About benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 58806404) has the molecular formula C31H26ClFN4O5S and a molecular weight of 621.09 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58806404
• Molecular Formula: C31H26ClFN4O5S
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.13
• IUPAC Name: benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(F)c(Cl)c3)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C31H26ClFN4O5S/c1-19(34-31(40)42-18-20-6-3-2-4-7-20)28(38)35-22-11-9-21(10-12-22)27-29(39)37(17-24-8-5-15-41-24)30(43-27)36-23-13-14-26(33)25(32)16-23/h2-16,19,27H,17-18H2,1H3,(H,34,40)(H,35,38)/b36-30-/t19-,27?/m0/s1
• InChIKey: JYBPSVGUQJYLDY-LTJWVQFSSA-N
• XLogP: 6.83
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 58806404) is benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(F)c(Cl)c3)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is JYBPSVGUQJYLDY-LTJWVQFSSA-N. The full InChI is InChI=1S/C31H26ClFN4O5S/c1-19(34-31(40)42-18-20-6-3-2-4-7-20)28(38)35-22-11-9-21(10-12-22)27-29(39)37(17-24-8-5-15-41-24)30(43-27)36-23-13-14-26(33)25(32)16-23/h2-16,19,27H,17-18H2,1H3,(H,34,40)(H,35,38)/b36-30-/t19-,27?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 621.09 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[4-[2-(3-chloro-4-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58806404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).